(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one

C18H22N2O2S — CID 7562624

IUPAC(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCC(C)(C)c1ccc(-c2nnc(S[C@@H]3CCCCC3=O)o2)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)13-10-8-12(9-11-13)16-19-20-17(22-16)23-15-7-5-4-6-14(15)21/h8-11,15H,4-7H2,1-3H3/t15-/m1/s1
InChIKeyIKXRXLXKNULGBB-OAHLLOKOSA-N
MW330.45 g/mol
LogP4.64
Rot. Bonds3

About (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one

(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7562624) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID7562624
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCC(C)(C)c1ccc(-c2nnc(S[C@@H]3CCCCC3=O)o2)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)13-10-8-12(9-11-13)16-19-20-17(22-16)23-15-7-5-4-6-14(15)21/h8-11,15H,4-7H2,1-3H3/t15-/m1/s1
InChIKeyIKXRXLXKNULGBB-OAHLLOKOSA-N
XLogP4.64
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one with MolForge

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Related Compounds

(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124
(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 7861362
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7533310
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 2415533
(2S)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7417603
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7418524
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
CID 42945292
cyclohexyl 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3131042
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
(2S)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7562787
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814504
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7562782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 7562624) is (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one is CC(C)(C)c1ccc(-c2nnc(S[C@@H]3CCCCC3=O)o2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is IKXRXLXKNULGBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)13-10-8-12(9-11-13)16-19-20-17(22-16)23-15-7-5-4-6-14(15)21/h8-11,15H,4-7H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one?
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 330.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 7562624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).